MassBank Record: UT000327



 LipoxinA4; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000327
RECORD_TITLE: LipoxinA4; LC-ESI-QIT; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo.
LICENSE: CC BY-NC-SA

CH$NAME: LipoxinA4 CH$NAME: 5S,6R,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid CH$NAME: (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-Trihydroxy-7,9,11,13-icosatetraenoic acid CH$NAME: LXA4 CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid CH$FORMULA: C20H32O5 CH$EXACT_MASS: 352.22497 CH$SMILES: CCCCCC([H])(O)C=CC=CC=CC=CC([H])(O)C([H])(O)CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 CH$LINK: CAS 89663-86-5 CH$LINK: CAYMAN 90410 CH$LINK: LIPIDBANK XPR4001 CH$LINK: NIKKAJI J138.388D
AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QIT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: IGNORE rel.val. < 0.5 MS$DATA_PROCESSING: WHOLE Analyst 1.4.2
PK$SPLASH: splash10-014i-0490000000-16e35edd038861c667ac PK$NUM_PEAK: 73 PK$PEAK: m/z int. rel.int. 93.200 16666.7 2 95.020 16666.7 2 98.880 41666.7 6 106.000 37500.0 6 107.080 16666.7 2 113.080 104166.7 15 114.580 12500.0 2 115.050 1158333.3 170 116.960 33333.3 5 119.040 41666.7 6 121.040 8333.3 1 121.200 20833.3 3 125.120 16666.7 2 130.960 37500.0 6 133.040 137500.0 20 135.109 208333.3 31 135.440 8333.3 1 137.120 20833.3 3 138.980 20833.3 3 139.280 12500.0 2 143.180 12500.0 2 144.025 158333.3 23 145.040 25000.0 4 145.200 20833.3 3 147.160 25000.0 4 161.107 154166.7 23 163.160 29166.7 4 165.177 150000.0 22 169.120 33333.3 5 170.960 29166.7 4 173.120 133333.3 20 175.080 195833.3 29 179.145 100000.0 15 187.200 25000.0 4 189.126 450000.0 66 189.520 12500.0 2 191.200 54166.7 8 193.040 33333.3 5 197.120 8333.3 1 199.163 804166.7 118 200.000 16666.7 2 201.120 83333.3 12 205.040 12500.0 2 207.105 62500.0 9 215.097 120833.3 18 217.133 6791666.7 999 217.760 16666.7 2 219.050 75000.0 11 229.200 16666.7 2 233.103 104166.7 15 235.104 962500.0 142 235.520 16666.7 2 237.160 8333.3 1 243.230 33333.3 5 251.120 45833.3 7 251.360 8333.3 1 253.040 33333.3 5 253.200 16666.7 2 255.200 8333.3 1 261.160 41666.7 6 266.080 8333.3 1 266.240 12500.0 2 271.132 633333.3 93 273.280 12500.0 2 279.200 20833.3 3 283.200 37500.0 6 283.340 12500.0 2 289.152 370833.3 55 307.145 116666.7 17 315.051 87500.0 13 315.280 25000.0 4 333.120 70833.3 10 351.125 279166.7 41 //